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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N

HF/6-31G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9345   0.0000 0.0000 0.9345
C2 0.0000 1.2308 0.0000   1.0667 -0.6140 0.0000
C3 1.0659 -0.6154 0.0000   -0.0016 1.2308 0.0000
C4 -1.0659 -0.6154 0.0000   -1.0651 -0.6168 0.0000
C5 0.0000 0.0000 -0.9345   0.0000 0.0000 -0.9345
H6 0.0000 0.0000 2.0171   0.0000 0.0000 2.0171
H7 0.0000 0.0000 -2.0171   0.0000 0.0000 -2.0171
H8 0.8942 1.8452 0.0000   2.0453 -0.1455 0.0000
H9 -0.8942 1.8452 0.0000   1.1532 -1.6955 0.0000
H10 1.1509 -1.6970 0.0000   -0.8966 1.8440 0.0000
H11 2.0451 -0.1482 0.0000   0.8917 1.8464 0.0000
H12 -2.0451 -0.1482 0.0000   -1.1487 -1.6985 0.0000
H13 -1.1509 -1.6970 0.0000   -2.0449 -0.1509 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5454 1.5454 1.5454 1.8691 1.0825 2.9516 2.2534 2.2534 2.2534 2.2534 2.2534 2.2534
C2 1.5454 2.1318 2.1318 1.5454 2.3629 2.3629 1.0849 1.0849 3.1459 2.4666 2.4666 3.1459
C3 1.5454 2.1318 2.1318 1.5454 2.3629 2.3629 2.4666 3.1459 1.0849 1.0849 3.1459 2.4666
C4 1.5454 2.1318 2.1318 1.5454 2.3629 2.3629 3.1459 2.4666 2.4666 3.1459 1.0849 1.0849
C5 1.8691 1.5454 1.5454 1.5454 2.9516 1.0825 2.2534 2.2534 2.2534 2.2534 2.2534 2.2534
H6 1.0825 2.3629 2.3629 2.3629 2.9516 4.0341 2.8763 2.8763 2.8763 2.8763 2.8763 2.8763
H7 2.9516 2.3629 2.3629 2.3629 1.0825 4.0341 2.8763 2.8763 2.8763 2.8763 2.8763 2.8763
H8 2.2534 1.0849 2.4666 3.1459 2.2534 2.8763 2.8763 1.7884 3.5515 2.3018 3.5515 4.0902
H9 2.2534 1.0849 3.1459 2.4666 2.2534 2.8763 2.8763 1.7884 4.0902 3.5515 2.3018 3.5515
H10 2.2534 3.1459 1.0849 2.4666 2.2534 2.8763 2.8763 3.5515 4.0902 1.7884 3.5515 2.3018
H11 2.2534 2.4666 1.0849 3.1459 2.2534 2.8763 2.8763 2.3018 3.5515 1.7884 4.0902 3.5515
H12 2.2534 2.4666 3.1459 1.0849 2.2534 2.8763 2.8763 3.5515 2.3018 3.5515 4.0902 1.7884
H13 2.2534 3.1459 2.4666 1.0849 2.2534 2.8763 2.8763 4.0902 3.5515 2.3018 3.5515 1.7884
Maximum atom distance is 4.0902Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.418 C1 C3 C5 74.418
C1 C4 C5 74.418 C2 C1 C3 87.218
C2 C1 C4 87.218 C2 C5 C3 87.218
C2 C5 C4 87.218 C3 C1 C4 87.218
C3 C5 C4 87.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.810 C1 C2 H9 116.810
C1 C3 H10 116.810 C1 C3 H11 116.810
C1 C4 H12 116.810 C1 C4 H13 116.810
C2 C1 H6 127.209 C2 C5 H7 127.209
C3 C1 H6 127.209 C3 C5 H7 127.209
C4 C1 H6 127.209 C4 C5 H7 127.209
C5 C2 H8 116.810 C5 C2 H9 116.810
C5 C3 H10 116.810 C5 C3 H11 116.810
C5 C4 H12 116.810 C5 C4 H13 116.810
H8 C2 H9 111.013 H10 C3 H11 111.014
H12 C4 H13 111.014

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.